dTDP-4-dehydro-6-deoxy-alpha-D-gulose
PubChem CID: 46173789
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| Compound Synonyms | dTDP-4-dehydro-6-deoxy-alpha-D-gulose, dTDP-4-oxo-6-deoxy-D-allose, CHEBI:76289, dTDP-4-dehydro-6-deoxy-alpha-D-allose, thymidine 5'-[3-(4-dehydro-6-deoxy-alpha-D-gulopyranosyl) dihydrogen diphosphate], thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranos-4-ulosyl) dihydrogen diphosphate], thymidine 5'-(3-(4-dehydro-6-deoxy-alpha-D-gulopyranosyl) dihydrogen diphosphate), thymidine 5'-(3-(6-deoxy-alpha-D-ribo-hexopyranos-4-ulosyl) dihydrogen diphosphate), dTDP-4-keto-6-deoxy-alpha-D-gulose, Q27145855 |
|---|---|
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,4S,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate |
| Prediction Hob | 0.0 |
| Xlogp | -4.4 |
| Molecular Formula | C16H24N2O15P2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSXWNITXWWECNY-MCPUFDOLSA-N |
| Fcsp3 | 0.6875 |
| Logs | -3.201 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.17 |
| Compound Name | dTDP-4-dehydro-6-deoxy-alpha-D-gulose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.065 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.065 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 546.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.036810142857144 |
| Inchi | InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12-,13-,15-/m1/s1 |
| Smiles | C[C@@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients